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5683-41-0 molecular structure
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2,5,6-trimethyl-1,3-benzothiazole

ChemBase ID: 295755
Molecular Formular: C10H11NS
Molecular Mass: 177.26604
Monoisotopic Mass: 177.06122036
SMILES and InChIs

SMILES:
Cc1cc2c(cc1C)sc(n2)C
Canonical SMILES:
Cc1sc2c(n1)cc(c(c2)C)C
InChI:
InChI=1S/C10H11NS/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3
InChIKey:
ZZLZXZFVVOXVRG-UHFFFAOYSA-N

Cite this record

CBID:295755 http://www.chembase.cn/molecule-295755.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5,6-trimethyl-1,3-benzothiazole
IUPAC Traditional name
2,5,6-trimethyl-1,3-benzothiazole
Synonyms
2,5,6-Trimethylbenzothiazole
2,5,6-三甲基苯并噻唑
CAS Number
5683-41-0
EC Number
227-148-0
MDL Number
MFCD00128832
PubChem SID
180681286
PubChem CID
79765

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 79765 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2584355  LogD (pH = 7.4) 3.2633166 
Log P 3.2633793  Molar Refractivity 51.6518 cm3
Polarizability 20.923933 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
83-85°C expand Show data source
Boiling Point
143°C/5mm expand Show data source
TSCA Listed
expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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